(2S)-N-[(2S)-1-[[2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

C59H89N15O11S2 — CID 10418905

About (2S)-N-[(2S)-1-[[2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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 10418905) has the molecular formula C59H89N15O11S2 and a molecular weight of 1248.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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: 10418905
• Molecular Formula: C59H89N15O11S2
• Molecular Weight: 1248.59 g/mol
• Exact Mass: 1247.63
• IUPAC Name: (2S)-N-[(2S)-1-[[2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)C1NC(=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(=O)NCCNC(=O)[C@@H](N)C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C59H89N15O11S2/c1-5-36(4)49-56(84)71-42(31-45(60)75)52(80)72-43(57(85)74-28-16-22-44(74)54(82)69-39(21-15-25-66-58(62)63)50(78)67-33-47(77)64-26-27-65-55(83)48(61)35(2)3)34-86-87-59(23-13-8-14-24-59)32-46(76)68-40(29-37-17-9-6-10-18-37)51(79)70-41(53(81)73-49)30-38-19-11-7-12-20-38/h6-7,9-12,17-20,35-36,39-44,48-49H,5,8,13-16,21-34,61H2,1-4H3,(H2,60,75)(H,64,77)(H,65,83)(H,67,78)(H,68,76)(H,69,82)(H,70,79)(H,71,84)(H,72,80)(H,73,81)(H4,62,63,66)/t36?,39-,40+,41-,42-,43-,44-,48-,49?/m0/s1
• InChIKey: YRSHNNUEFZYOCF-KKTQXTGISA-N
• XLogP: -0.83
• TPSA: 415.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.59
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	13
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-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (CID 10418905) is (2S)-N-[(2S)-1-[[2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is CCC(C)C1NC(=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(=O)NCCNC(=O)[C@@H](N)C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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 YRSHNNUEFZYOCF-KKTQXTGISA-N. The full InChI is InChI=1S/C59H89N15O11S2/c1-5-36(4)49-56(84)71-42(31-45(60)75)52(80)72-43(57(85)74-28-16-22-44(74)54(82)69-39(21-15-25-66-58(62)63)50(78)67-33-47(77)64-26-27-65-55(83)48(61)35(2)3)34-86-87-59(23-13-8-14-24-59)32-46(76)68-40(29-37-17-9-6-10-18-37)51(79)70-41(53(81)73-49)30-38-19-11-7-12-20-38/h6-7,9-12,17-20,35-36,39-44,48-49H,5,8,13-16,21-34,61H2,1-4H3,(H2,60,75)(H,64,77)(H,65,83)(H,67,78)(H,68,76)(H,69,82)(H,70,79)(H,71,84)(H,72,80)(H,73,81)(H4,62,63,66)/t36?,39-,40+,41-,42-,43-,44-,48-,49?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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 1248.59 g/mol, XLogP of -0.83, 23 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-16-butan-2-yl-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 10418905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).