(2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide

C37H53N7O5 — CID 163715513

IUPAC(2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide
SMILESCc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCC(C)C)C(N)=O
InChIInChI=1S/C37H53N7O5/c1-21(2)11-12-24(35(39)48)18-34(47)32(17-26-20-43-31-10-6-5-8-28(26)31)44-36(49)25(16-29-22(3)14-27(45)15-23(29)4)19-33(46)30(38)9-7-13-42-37(40)41/h5-6,8,10,14-15,20-21,24-25,30,32,43,45H,7,9,11-13,16-19,38H2,1-4H3,(H2,39,48)(H,44,49)(H4,40,41,42)/t24-,25-,30-,32+/m1/s1
InChIKeyKMZFQFHGAIKFFT-SUPOPVIASA-N
MW675.88 g/mol
LogP3.21
Rot. Bonds20

About (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide

(2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide (PubChem CID 163715513) has the molecular formula C37H53N7O5 and a molecular weight of 675.88 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide
PubChem CID163715513
Molecular FormulaC37H53N7O5
Molecular Weight675.88 g/mol
Exact Mass675.41
IUPAC Name(2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide
SMILESCc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCC(C)C)C(N)=O
InChIInChI=1S/C37H53N7O5/c1-21(2)11-12-24(35(39)48)18-34(47)32(17-26-20-43-31-10-6-5-8-28(26)31)44-36(49)25(16-29-22(3)14-27(45)15-23(29)4)19-33(46)30(38)9-7-13-42-37(40)41/h5-6,8,10,14-15,20-21,24-25,30,32,43,45H,7,9,11-13,16-19,38H2,1-4H3,(H2,39,48)(H,44,49)(H4,40,41,42)/t24-,25-,30-,32+/m1/s1
InChIKeyKMZFQFHGAIKFFT-SUPOPVIASA-N
XLogP3.21
TPSA232.77 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.88
LogP ≤ 53.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide
CID 58071118
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 7408529
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
CID 90471253
2-amino-N-[1-[[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 85131855
(2S)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide
CID 158228099
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 101261965
(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58538176
(2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide
CID 160544674
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 25069730
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10164777
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 22650910
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22703200

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide?
The IUPAC name of (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide (CID 163715513) is (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide.
What is the SMILES notation for (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide?
The canonical SMILES for (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide is Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCC(C)C)C(N)=O.
What is the InChIKey of (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide?
The InChIKey is KMZFQFHGAIKFFT-SUPOPVIASA-N. The full InChI is InChI=1S/C37H53N7O5/c1-21(2)11-12-24(35(39)48)18-34(47)32(17-26-20-43-31-10-6-5-8-28(26)31)44-36(49)25(16-29-22(3)14-27(45)15-23(29)4)19-33(46)30(38)9-7-13-42-37(40)41/h5-6,8,10,14-15,20-21,24-25,30,32,43,45H,7,9,11-13,16-19,38H2,1-4H3,(H2,39,48)(H,44,49)(H4,40,41,42)/t24-,25-,30-,32+/m1/s1.
What are the key properties of (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide?
(2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide has a molecular weight of 675.88 g/mol, XLogP of 3.21, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide is sourced from PubChem (CID 163715513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).