(2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C64H98N14O14 — CID 155513131

IUPAC(2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CC=CCC[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C64H98N14O14/c1-40(2)35-49(74-57(83)48(23-11-14-32-67)73-62(88)53-25-16-34-78(53)63(89)44(68)19-9-12-30-65)59(85)76-51(38-79)60(86)71-46-20-7-4-8-21-47(58(84)75-50(64(90)91)36-41-26-28-43(29-27-41)92-39-42-17-5-3-6-18-42)72-61(87)52-24-15-33-77(52)54(80)37-69-55(81)45(70-56(46)82)22-10-13-31-66/h3-7,17-18,26-29,40,44-53,79H,8-16,19-25,30-39,65-68H2,1-2H3,(H,69,81)(H,70,82)(H,71,86)(H,72,87)(H,73,88)(H,74,83)(H,75,84)(H,76,85)(H,90,91)/t44-,45-,46+,47-,48-,49-,50-,51-,52-,53-/m0/s1
InChIKeyNNXLBEKAUDEXOO-YFWIYJFLSA-N
MW1287.57 g/mol
LogP-1.12
Rot. Bonds32

About (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 155513131) has the molecular formula C64H98N14O14 and a molecular weight of 1287.57 g/mol. Its IUPAC name is (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID155513131
Molecular FormulaC64H98N14O14
Molecular Weight1287.57 g/mol
Exact Mass1286.74
IUPAC Name(2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CC=CCC[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C64H98N14O14/c1-40(2)35-49(74-57(83)48(23-11-14-32-67)73-62(88)53-25-16-34-78(53)63(89)44(68)19-9-12-30-65)59(85)76-51(38-79)60(86)71-46-20-7-4-8-21-47(58(84)75-50(64(90)91)36-41-26-28-43(29-27-41)92-39-42-17-5-3-6-18-42)72-61(87)52-24-15-33-77(52)54(80)37-69-55(81)45(70-56(46)82)22-10-13-31-66/h3-7,17-18,26-29,40,44-53,79H,8-16,19-25,30-39,65-68H2,1-2H3,(H,69,81)(H,70,82)(H,71,86)(H,72,87)(H,73,88)(H,74,83)(H,75,84)(H,76,85)(H,90,91)/t44-,45-,46+,47-,48-,49-,50-,51-,52-,53-/m0/s1
InChIKeyNNXLBEKAUDEXOO-YFWIYJFLSA-N
XLogP-1.12
TPSA444.26 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.57
LogP ≤ 5-1.12
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 155513131) is (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CC=CCC[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is NNXLBEKAUDEXOO-YFWIYJFLSA-N. The full InChI is InChI=1S/C64H98N14O14/c1-40(2)35-49(74-57(83)48(23-11-14-32-67)73-62(88)53-25-16-34-78(53)63(89)44(68)19-9-12-30-65)59(85)76-51(38-79)60(86)71-46-20-7-4-8-21-47(58(84)75-50(64(90)91)36-41-26-28-43(29-27-41)92-39-42-17-5-3-6-18-42)72-61(87)52-24-15-33-77(52)54(80)37-69-55(81)45(70-56(46)82)22-10-13-31-66/h3-7,17-18,26-29,40,44-53,79H,8-16,19-25,30-39,65-68H2,1-2H3,(H,69,81)(H,70,82)(H,71,86)(H,72,87)(H,73,88)(H,74,83)(H,75,84)(H,76,85)(H,90,91)/t44-,45-,46+,47-,48-,49-,50-,51-,52-,53-/m0/s1.
What are the key properties of (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 1287.57 g/mol, XLogP of -1.12, 32 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 155513131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).