(6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide

C79H116N22O14 — CID 171354113

About (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide

(6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide (PubChem CID 171354113) has the molecular formula C79H116N22O14 and a molecular weight of 1597.94 g/mol. Its IUPAC name is (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide
• PubChem CID: 171354113
• Molecular Formula: C79H116N22O14
• Molecular Weight: 1597.94 g/mol
• Exact Mass: 1596.90
• IUPAC Name: (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(N)=O
• InChI: InChI=1S/C79H116N22O14/c1-45(2)35-58(67(82)104)91-71(108)57-28-16-18-33-100-43-51(98-99-100)40-62(75(112)92-59(36-46(3)4)69(106)87-42-65(103)88-55(70(107)89-57)29-19-32-85-79(83)84)94-72(109)56(27-15-17-31-80)90-76(113)63(44-102)96-73(110)60(38-49-23-11-8-12-24-49)93-74(111)61(39-50-41-86-54-26-14-13-25-52(50)54)95-77(114)64-30-20-34-101(64)78(115)66(47(5)6)97-68(105)53(81)37-48-21-9-7-10-22-48/h7-14,21-26,41,43,45-47,53,55-64,66,86,102H,15-20,27-40,42,44,80-81H2,1-6H3,(H2,82,104)(H,87,106)(H,88,103)(H,89,107)(H,90,113)(H,91,108)(H,92,112)(H,93,111)(H,94,109)(H,95,114)(H,96,110)(H,97,105)(H4,83,84,85)/t53-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,66-/m0/s1
• InChIKey: JIVBBNHEYQDVNN-LJKCUGGTSA-N
• XLogP: -2.10
• TPSA: 566.67 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.94
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?

The IUPAC name of (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide (CID 171354113) is (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide.

What is the SMILES notation for (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?

The canonical SMILES for (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(N)=O.

What is the InChIKey of (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?

The InChIKey is JIVBBNHEYQDVNN-LJKCUGGTSA-N. The full InChI is InChI=1S/C79H116N22O14/c1-45(2)35-58(67(82)104)91-71(108)57-28-16-18-33-100-43-51(98-99-100)40-62(75(112)92-59(36-46(3)4)69(106)87-42-65(103)88-55(70(107)89-57)29-19-32-85-79(83)84)94-72(109)56(27-15-17-31-80)90-76(113)63(44-102)96-73(110)60(38-49-23-11-8-12-24-49)93-74(111)61(39-50-41-86-54-26-14-13-25-52(50)54)95-77(114)64-30-20-34-101(64)78(115)66(47(5)6)97-68(105)53(81)37-48-21-9-7-10-22-48/h7-14,21-26,41,43,45-47,53,55-64,66,86,102H,15-20,27-40,42,44,80-81H2,1-6H3,(H2,82,104)(H,87,106)(H,88,103)(H,89,107)(H,90,113)(H,91,108)(H,92,112)(H,93,111)(H,94,109)(H,95,114)(H,96,110)(H,97,105)(H4,83,84,85)/t53-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,66-/m0/s1.

What are the key properties of (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?

(6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide has a molecular weight of 1597.94 g/mol, XLogP of -2.10, 36 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide is sourced from PubChem (CID 171354113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).