(2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide

C34H53N9O12 — CID 91667573

IUPAC(2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C
InChIInChI=1S/C34H53N9O12/c1-18(47)27-33(54)42-25(17-46)31(52)38-21(30(51)41-24(16-45)32(53)40-23(28(36)49)14-19-8-4-3-5-9-19)10-6-7-13-37-26(48)12-11-22(34(55)43(27)2)39-29(50)20(35)15-44/h3-5,8-9,18,20-25,27,44-47H,6-7,10-17,35H2,1-2H3,(H2,36,49)(H,37,48)(H,38,52)(H,39,50)(H,40,53)(H,41,51)(H,42,54)/t18-,20+,21+,22+,23+,24+,25+,27+/m1/s1
InChIKeyRRMXLZSKXHXGTC-HWGVGNKJSA-N
MW779.85 g/mol
LogP-6.27
Rot. Bonds13

About (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide

(2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide (PubChem CID 91667573) has the molecular formula C34H53N9O12 and a molecular weight of 779.85 g/mol. Its IUPAC name is (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
PubChem CID91667573
Molecular FormulaC34H53N9O12
Molecular Weight779.85 g/mol
Exact Mass779.38
IUPAC Name(2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C
InChIInChI=1S/C34H53N9O12/c1-18(47)27-33(54)42-25(17-46)31(52)38-21(30(51)41-24(16-45)32(53)40-23(28(36)49)14-19-8-4-3-5-9-19)10-6-7-13-37-26(48)12-11-22(34(55)43(27)2)39-29(50)20(35)15-44/h3-5,8-9,18,20-25,27,44-47H,6-7,10-17,35H2,1-2H3,(H2,36,49)(H,37,48)(H,38,52)(H,39,50)(H,40,53)(H,41,51)(H,42,54)/t18-,20+,21+,22+,23+,24+,25+,27+/m1/s1
InChIKeyRRMXLZSKXHXGTC-HWGVGNKJSA-N
XLogP-6.27
TPSA344.94 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.85
LogP ≤ 5-6.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 123287924
3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid
CID 118055143
(3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 177496409
trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
CID 118055835
(3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10606117
(3R)-4-[[(2R)-1-[[(2R,3R)-1-[[(2R)-1-[[(3S,6R,9R,18S)-18-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-(2-amino-2-oxoethyl)-3-(hydroxymethyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 56657694
(2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11355323
(2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 15976224
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(3S,6R,18S)-18-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 73348542
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-2,5-bis(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-5-oxopentanoic acid
CID 46937382
(2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
CID 155089081

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The IUPAC name of (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide (CID 91667573) is (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide.
What is the SMILES notation for (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The canonical SMILES for (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide is C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C.
What is the InChIKey of (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The InChIKey is RRMXLZSKXHXGTC-HWGVGNKJSA-N. The full InChI is InChI=1S/C34H53N9O12/c1-18(47)27-33(54)42-25(17-46)31(52)38-21(30(51)41-24(16-45)32(53)40-23(28(36)49)14-19-8-4-3-5-9-19)10-6-7-13-37-26(48)12-11-22(34(55)43(27)2)39-29(50)20(35)15-44/h3-5,8-9,18,20-25,27,44-47H,6-7,10-17,35H2,1-2H3,(H2,36,49)(H,37,48)(H,38,52)(H,39,50)(H,40,53)(H,41,51)(H,42,54)/t18-,20+,21+,22+,23+,24+,25+,27+/m1/s1.
What are the key properties of (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
(2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide has a molecular weight of 779.85 g/mol, XLogP of -6.27, 13 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide is sourced from PubChem (CID 91667573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).