(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide

C51H73N13O11S2 — CID 73354639

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 73354639) has the molecular formula C51H73N13O11S2 and a molecular weight of 1108.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 73354639
• Molecular Formula: C51H73N13O11S2
• Molecular Weight: 1108.36 g/mol
• Exact Mass: 1107.50
• IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C[C@@H]2N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)CSSC3(CCCCC3)CC2=O)cc1
• InChI: InChI=1S/C51H73N13O11S2/c1-75-32-16-14-31(15-17-32)24-35-40(65)27-51(20-6-3-7-21-51)77-76-29-38(49(74)64-23-9-13-39(64)48(73)61-33(12-8-22-57-50(55)56)44(69)58-28-43(54)68)63-47(72)37(26-42(53)67)62-45(70)34(18-19-41(52)66)60-46(71)36(59-35)25-30-10-4-2-5-11-30/h2,4-5,10-11,14-17,33-39,59H,3,6-9,12-13,18-29H2,1H3,(H2,52,66)(H2,53,67)(H2,54,68)(H,58,69)(H,60,71)(H,61,73)(H,62,70)(H,63,72)(H4,55,56,57)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
• InChIKey: VGXCHSLZIAADNG-ZTYVOHGWSA-N
• XLogP: -1.41
• TPSA: 397.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.36
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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 (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide (CID 73354639) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(C[C@@H]2N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)CSSC3(CCCCC3)CC2=O)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is VGXCHSLZIAADNG-ZTYVOHGWSA-N. The full InChI is InChI=1S/C51H73N13O11S2/c1-75-32-16-14-31(15-17-32)24-35-40(65)27-51(20-6-3-7-21-51)77-76-29-38(49(74)64-23-9-13-39(64)48(73)61-33(12-8-22-57-50(55)56)44(69)58-28-43(54)68)63-47(72)37(26-42(53)67)62-45(70)34(18-19-41(52)66)60-46(71)36(59-35)25-30-10-4-2-5-11-30/h2,4-5,10-11,14-17,33-39,59H,3,6-9,12-13,18-29H2,1H3,(H2,52,66)(H2,53,67)(H2,54,68)(H,58,69)(H,60,71)(H,61,73)(H,62,70)(H,63,72)(H4,55,56,57)/t33-,34-,35-,36-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1108.36 g/mol, XLogP of -1.41, 20 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,21S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-21-[(4-methoxyphenyl)methyl]-12,15,18,22-tetraoxo-7,8-dithia-11,14,17,20-tetrazaspiro[5.17]tricosane-10-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73354639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).