[4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate

C52H74N14O13S2 — CID 177423337

About [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate

[4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate (PubChem CID 177423337) has the molecular formula C52H74N14O13S2 and a molecular weight of 1167.38 g/mol. Its IUPAC name is [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate.

Molecular Properties

• Compound Name: [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate
• PubChem CID: 177423337
• Molecular Formula: C52H74N14O13S2
• Molecular Weight: 1167.38 g/mol
• Exact Mass: 1166.50
• IUPAC Name: [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate
• SMILES: CCCCCC(=O)Oc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)C(Cc3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C52H74N14O13S2/c1-2-3-5-14-44(71)79-32-17-15-31(16-18-32)26-35-47(74)63-36(25-30-10-6-4-7-11-30)48(75)61-34(19-20-40(53)67)46(73)64-37(27-41(54)68)49(76)65-38(29-81-80-24-21-43(70)60-35)51(78)66-23-9-13-39(66)50(77)62-33(12-8-22-58-52(56)57)45(72)59-28-42(55)69/h4,6-7,10-11,15-18,33-39H,2-3,5,8-9,12-14,19-29H2,1H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,59,72)(H,60,70)(H,61,75)(H,62,77)(H,63,74)(H,64,73)(H,65,76)(H4,56,57,58)/t33-,34+,35?,36?,37+,38?,39+/m1/s1
• InChIKey: SDRDAAPNZDKFDR-VMOOEKDDSA-N
• XLogP: -2.56
• TPSA: 443.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.38
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate?

The IUPAC name of [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate (CID 177423337) is [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate.

What is the SMILES notation for [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate?

The canonical SMILES for [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate is CCCCCC(=O)Oc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)C(Cc3ccccc3)NC2=O)cc1.

What is the InChIKey of [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate?

The InChIKey is SDRDAAPNZDKFDR-VMOOEKDDSA-N. The full InChI is InChI=1S/C52H74N14O13S2/c1-2-3-5-14-44(71)79-32-17-15-31(16-18-32)26-35-47(74)63-36(25-30-10-6-4-7-11-30)48(75)61-34(19-20-40(53)67)46(73)64-37(27-41(54)68)49(76)65-38(29-81-80-24-21-43(70)60-35)51(78)66-23-9-13-39(66)50(77)62-33(12-8-22-58-52(56)57)45(72)59-28-42(55)69/h4,6-7,10-11,15-18,33-39H,2-3,5,8-9,12-14,19-29H2,1H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,59,72)(H,60,70)(H,61,75)(H,62,77)(H,63,74)(H,64,73)(H,65,76)(H4,56,57,58)/t33-,34+,35?,36?,37+,38?,39+/m1/s1.

What are the key properties of [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate?

[4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate has a molecular weight of 1167.38 g/mol, XLogP of -2.56, 24 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(7S,10S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexanoate is sourced from PubChem (CID 177423337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).