3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid

C50H74N14O12S2 — CID 10079898

About 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid

3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid (PubChem CID 10079898) has the molecular formula C50H74N14O12S2 and a molecular weight of 1127.36 g/mol. Its IUPAC name is 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid
• PubChem CID: 10079898
• Molecular Formula: C50H74N14O12S2
• Molecular Weight: 1127.36 g/mol
• Exact Mass: 1126.51
• IUPAC Name: 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=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(=O)O)NC1=O
• InChI: InChI=1S/C50H74N14O12S2/c1-3-27(2)41-47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66)26-77-78-50(17-7-4-8-18-50)23-39(67)58-33(45(73)63-41)21-28-24-56-30-12-6-5-11-29(28)30/h5-6,11-12,24,27,31-36,41,56H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31-,32-,33+,34+,35-,36-,41-/m0/s1
• InChIKey: PJEDMBUOVBSVPO-OMWZSAPHSA-N
• XLogP: -1.46
• TPSA: 427.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.36
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid?

The IUPAC name of 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid (CID 10079898) is 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid?

The canonical SMILES for 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=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(=O)O)NC1=O.

What is the InChIKey of 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid?

The InChIKey is PJEDMBUOVBSVPO-OMWZSAPHSA-N. The full InChI is InChI=1S/C50H74N14O12S2/c1-3-27(2)41-47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66)26-77-78-50(17-7-4-8-18-50)23-39(67)58-33(45(73)63-41)21-28-24-56-30-12-6-5-11-29(28)30/h5-6,11-12,24,27,31-36,41,56H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31-,32-,33+,34+,35-,36-,41-/m0/s1.

What are the key properties of 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid?

3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid has a molecular weight of 1127.36 g/mol, XLogP of -1.46, 19 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(10R,13R,16S,19S,22R)-13-(2-amino-2-oxoethyl)-10-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-19-[(2S)-butan-2-yl]-22-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosan-16-yl]propanoic acid is sourced from PubChem (CID 10079898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).