(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

C50H71N13O10S2 — CID 118719311

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 118719311) has the molecular formula C50H71N13O10S2 and a molecular weight of 1078.33 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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 118719311
• Molecular Formula: C50H71N13O10S2
• Molecular Weight: 1078.33 g/mol
• Exact Mass: 1077.49
• IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)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)NC1=O
• InChI: InChI=1S/C50H71N13O10S2/c1-2-32-43(68)61-36(26-39(51)64)46(71)62-37(48(73)63-23-13-19-38(63)47(72)59-33(18-12-22-55-49(53)54)42(67)56-28-40(52)65)29-74-75-50(20-10-5-11-21-50)27-41(66)57-34(24-30-14-6-3-7-15-30)44(69)60-35(45(70)58-32)25-31-16-8-4-9-17-31/h3-4,6-9,14-17,32-38H,2,5,10-13,18-29H2,1H3,(H2,51,64)(H2,52,65)(H,56,67)(H,57,66)(H,58,70)(H,59,72)(H,60,69)(H,61,68)(H,62,71)(H4,53,54,55)/t32-,33-,34+,35-,36-,37-,38-/m0/s1
• InChIKey: CKMGOJKKVAQNDD-YARXSHIWSA-N
• XLogP: -1.20
• TPSA: 374.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.33
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (CID 118719311) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)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)NC1=O.

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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is CKMGOJKKVAQNDD-YARXSHIWSA-N. The full InChI is InChI=1S/C50H71N13O10S2/c1-2-32-43(68)61-36(26-39(51)64)46(71)62-37(48(73)63-23-13-19-38(63)47(72)59-33(18-12-22-55-49(53)54)42(67)56-28-40(52)65)29-74-75-50(20-10-5-11-21-50)27-41(66)57-34(24-30-14-6-3-7-15-30)44(69)60-35(45(70)58-32)25-31-16-8-4-9-17-31/h3-4,6-9,14-17,32-38H,2,5,10-13,18-29H2,1H3,(H2,51,64)(H2,52,65)(H,56,67)(H,57,66)(H,58,70)(H,59,72)(H,60,69)(H,61,68)(H,62,71)(H4,53,54,55)/t32-,33-,34+,35-,36-,37-,38-/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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1078.33 g/mol, XLogP of -1.20, 17 rotatable bonds, 11 hydrogen bond donors, and 13 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,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-ethyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118719311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).