(4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C73H113N17O23 — CID 73353500

About (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 73353500) has the molecular formula C73H113N17O23 and a molecular weight of 1596.80 g/mol. Its IUPAC name is (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 73353500
• Molecular Formula: C73H113N17O23
• Molecular Weight: 1596.80 g/mol
• Exact Mass: 1595.82
• IUPAC Name: (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@H](C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)CC
• InChI: InChI=1S/C73H113N17O23/c1-10-39(5)57(86-64(106)47(32-52(74)94)82-65(107)50(37-92)78-54(96)35-77-60(102)49(36-91)83-67(109)51-24-21-29-90(51)41(7)93)68(110)87-58(40(6)11-2)69(111)89-73(9)28-20-15-13-12-14-19-27-72(8,70(112)84-43(25-26-55(97)98)61(103)79-44(59(76)101)34-56(99)100)88-66(108)46(31-42-22-17-16-18-23-42)81-62(104)45(30-38(3)4)80-63(105)48(33-53(75)95)85-71(73)113/h12-13,16-18,22-23,38-40,43-51,57-58,91-92H,10-11,14-15,19-21,24-37H2,1-9H3,(H2,74,94)(H2,75,95)(H2,76,101)(H,77,102)(H,78,96)(H,79,103)(H,80,105)(H,81,104)(H,82,107)(H,83,109)(H,84,112)(H,85,113)(H,86,106)(H,87,110)(H,88,108)(H,89,111)(H,97,98)(H,99,100)/b13-12-/t39-,40-,43-,44-,45-,46-,47-,48-,49-,50-,51-,57-,58-,72-,73-/m0/s1
• InChIKey: QRYMYQJYYQPVBN-XVYCRORESA-N
• XLogP: -5.44
• TPSA: 642.94 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.80
LogP ≤ 5	-5.44
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 73353500) is (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@H](C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)CC.

What is the InChIKey of (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is QRYMYQJYYQPVBN-XVYCRORESA-N. The full InChI is InChI=1S/C73H113N17O23/c1-10-39(5)57(86-64(106)47(32-52(74)94)82-65(107)50(37-92)78-54(96)35-77-60(102)49(36-91)83-67(109)51-24-21-29-90(51)41(7)93)68(110)87-58(40(6)11-2)69(111)89-73(9)28-20-15-13-12-14-19-27-72(8,70(112)84-43(25-26-55(97)98)61(103)79-44(59(76)101)34-56(99)100)88-66(108)46(31-42-22-17-16-18-23-42)81-62(104)45(30-38(3)4)80-63(105)48(33-53(75)95)85-71(73)113/h12-13,16-18,22-23,38-40,43-51,57-58,91-92H,10-11,14-15,19-21,24-37H2,1-9H3,(H2,74,94)(H2,75,95)(H2,76,101)(H,77,102)(H,78,96)(H,79,103)(H,80,105)(H,81,104)(H,82,107)(H,83,109)(H,84,112)(H,85,113)(H,86,106)(H,87,110)(H,88,108)(H,89,111)(H,97,98)(H,99,100)/b13-12-/t39-,40-,43-,44-,45-,46-,47-,48-,49-,50-,51-,57-,58-,72-,73-/m0/s1.

What are the key properties of (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1596.80 g/mol, XLogP of -5.44, 38 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 73353500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).