(2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide

C48H74N12O12S2 — CID 10441165

About (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide (PubChem CID 10441165) has the molecular formula C48H74N12O12S2 and a molecular weight of 1075.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide
• PubChem CID: 10441165
• Molecular Formula: C48H74N12O12S2
• Molecular Weight: 1075.33 g/mol
• Exact Mass: 1074.50
• IUPAC Name: (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)C2(CCCCC2)CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN)NCC(N)=O)C(=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C48H74N12O12S2/c1-4-27(2)39-45(69)54-30(16-17-36(50)61)40(64)55-33(23-37(51)62)42(66)59-43(67)34(56-44(68)35-11-9-21-60(35)46(70)31(10-8-20-49)53-24-38(52)63)25-73-74-26-48(18-6-5-7-19-48)47(71)57-32(41(65)58-39)22-28-12-14-29(72-3)15-13-28/h12-15,27,30-35,39,53H,4-11,16-26,49H2,1-3H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,54,69)(H,55,64)(H,56,68)(H,57,71)(H,58,65)(H,59,66,67)/t27?,30-,31-,32-,33+,34-,35-,39-/m0/s1
• InChIKey: YDCUDSZLTZJOHG-HNJZVHPTSA-N
• XLogP: -1.99
• TPSA: 388.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.33
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide (CID 10441165) is (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide is CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)C2(CCCCC2)CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN)NCC(N)=O)C(=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide?

The InChIKey is YDCUDSZLTZJOHG-HNJZVHPTSA-N. The full InChI is InChI=1S/C48H74N12O12S2/c1-4-27(2)39-45(69)54-30(16-17-36(50)61)40(64)55-33(23-37(51)62)42(66)59-43(67)34(56-44(68)35-11-9-21-60(35)46(70)31(10-8-20-49)53-24-38(52)63)25-73-74-26-48(18-6-5-7-19-48)47(71)57-32(41(65)58-39)22-28-12-14-29(72-3)15-13-28/h12-15,27,30-35,39,53H,4-11,16-26,49H2,1-3H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,54,69)(H,55,64)(H,56,68)(H,57,71)(H,58,65)(H,59,66,67)/t27?,30-,31-,32-,33+,34-,35-,39-/m0/s1.

What are the key properties of (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide has a molecular weight of 1075.33 g/mol, XLogP of -1.99, 19 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-5-amino-2-[(2-amino-2-oxoethyl)amino]pentanoyl]-N-[(11R,15R,18S,21S,24S)-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-butan-2-yl-24-[(4-methoxyphenyl)methyl]-12,14,17,20,23,26-hexaoxo-8,9-dithia-13,16,19,22,25-pentazaspiro[5.20]hexacosan-11-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10441165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).