(4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide

C84H135N19O20S2 — CID 158431985

About (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide

(4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide (PubChem CID 158431985) has the molecular formula C84H135N19O20S2 and a molecular weight of 1795.25 g/mol. Its IUPAC name is (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide.

Molecular Properties

• Compound Name: (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide
• PubChem CID: 158431985
• Molecular Formula: C84H135N19O20S2
• Molecular Weight: 1795.25 g/mol
• Exact Mass: 1793.96
• IUPAC Name: (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide
• SMILES: CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CO)NC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)[C@@H](C)CCCCN=[N+]=[N-].CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C51H80N8O10S2.C33H55N11O10/c1-5-6-16-38(49(67)53-24-22-34-14-8-7-9-15-34)55-51(69)42-19-13-26-59(42)46(64)21-20-43(61)37(17-10-11-23-52)54-48(66)36-29-44(62)39(30-60)56-47(65)35(27-33(2)3)28-45(63)40(32-71-70-31-36)57-50(68)41-18-12-25-58(41)4;1-20(6-3-4-15-41-44-37)31(53)40-18-24(48)9-12-29(51)39-17-23(47)10-13-30(52)42-26(19-45)27(49)16-22(8-11-28(34)50)32(54)43-25(21(2)46)7-5-14-38-33(35)36/h7-9,14-15,33,35-42,60H,5-6,10-13,16-32,52H2,1-4H3,(H,53,67)(H,54,66)(H,55,69)(H,56,65)(H,57,68);20,22,25-26,45H,3-19H2,1-2H3,(H2,34,50)(H,39,51)(H,40,53)(H,42,52)(H,43,54)(H4,35,36,38)/t35-,36+,37+,38-,39+,40+,41+,42+;20-,22+,25-,26-/m10/s1
• InChIKey: HBTPOZCIVNNYJS-UQFZGNMTSA-N
• XLogP: 1.10
• TPSA: 627.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.25
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide?

The IUPAC name of (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide (CID 158431985) is (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide.

What is the SMILES notation for (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide?

The canonical SMILES for (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide is CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CO)NC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)[C@@H](C)CCCCN=[N+]=[N-].CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)C1)C(=O)NCCc1ccccc1.

What is the InChIKey of (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide?

The InChIKey is HBTPOZCIVNNYJS-UQFZGNMTSA-N. The full InChI is InChI=1S/C51H80N8O10S2.C33H55N11O10/c1-5-6-16-38(49(67)53-24-22-34-14-8-7-9-15-34)55-51(69)42-19-13-26-59(42)46(64)21-20-43(61)37(17-10-11-23-52)54-48(66)36-29-44(62)39(30-60)56-47(65)35(27-33(2)3)28-45(63)40(32-71-70-31-36)57-50(68)41-18-12-25-58(41)4;1-20(6-3-4-15-41-44-37)31(53)40-18-24(48)9-12-29(51)39-17-23(47)10-13-30(52)42-26(19-45)27(49)16-22(8-11-28(34)50)32(54)43-25(21(2)46)7-5-14-38-33(35)36/h7-9,14-15,33,35-42,60H,5-6,10-13,16-32,52H2,1-4H3,(H,53,67)(H,54,66)(H,55,69)(H,56,65)(H,57,68);20,22,25-26,45H,3-19H2,1-2H3,(H2,34,50)(H,39,51)(H,40,53)(H,42,52)(H,43,54)(H4,35,36,38)/t35-,36+,37+,38-,39+,40+,41+,42+;20-,22+,25-,26-/m10/s1.

What are the key properties of (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide?

(4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide has a molecular weight of 1795.25 g/mol, XLogP of 1.10, 55 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide is sourced from PubChem (CID 158431985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).