[4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate

C62H93N15O22S2 — CID 10654092

About [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate

[4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate (PubChem CID 10654092) has the molecular formula C62H93N15O22S2 and a molecular weight of 1464.64 g/mol. Its IUPAC name is [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate
• PubChem CID: 10654092
• Molecular Formula: C62H93N15O22S2
• Molecular Weight: 1464.64 g/mol
• Exact Mass: 1463.61
• IUPAC Name: [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate
• SMILES: NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OC(=O)CCCOCCOCCOCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)NC(=O)[C@@H](N)CSSC[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/C62H93N15O22S2/c63-37-32-100-101-33-43(60(93)77-19-5-10-44(77)59(92)72-38(9-4-18-69-62(67)68)54(87)70-30-48(66)81)76-58(91)42(29-47(65)80)75-55(88)39(16-17-46(64)79)71-56(89)41(27-34-7-2-1-3-8-34)74-57(90)40(73-53(37)86)28-35-12-14-36(15-13-35)98-49(82)11-6-20-94-21-22-95-23-24-96-25-26-97-61-52(85)51(84)50(83)45(31-78)99-61/h1-3,7-8,12-15,37-45,50-52,61,78,83-85H,4-6,9-11,16-33,63H2,(H2,64,79)(H2,65,80)(H2,66,81)(H,70,87)(H,71,89)(H,72,92)(H,73,86)(H,74,90)(H,75,88)(H,76,91)(H4,67,68,69)/t37-,38-,39-,40-,41-,42-,43-,44-,45+,50+,51-,52+,61+/m0/s1
• InChIKey: VLDRAQRNMOURIX-BFUBOMLRSA-N
• XLogP: -7.56
• TPSA: 597.07 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.64
LogP ≤ 5	-7.56
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate?

The IUPAC name of [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate (CID 10654092) is [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate is NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OC(=O)CCCOCCOCCOCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)NC(=O)[C@@H](N)CSSC[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 [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate?

The InChIKey is VLDRAQRNMOURIX-BFUBOMLRSA-N. The full InChI is InChI=1S/C62H93N15O22S2/c63-37-32-100-101-33-43(60(93)77-19-5-10-44(77)59(92)72-38(9-4-18-69-62(67)68)54(87)70-30-48(66)81)76-58(91)42(29-47(65)80)75-55(88)39(16-17-46(64)79)71-56(89)41(27-34-7-2-1-3-8-34)74-57(90)40(73-53(37)86)28-35-12-14-36(15-13-35)98-49(82)11-6-20-94-21-22-95-23-24-96-25-26-97-61-52(85)51(84)50(83)45(31-78)99-61/h1-3,7-8,12-15,37-45,50-52,61,78,83-85H,4-6,9-11,16-33,63H2,(H2,64,79)(H2,65,80)(H2,66,81)(H,70,87)(H,71,89)(H,72,92)(H,73,86)(H,74,90)(H,75,88)(H,76,91)(H4,67,68,69)/t37-,38-,39-,40-,41-,42-,43-,44-,45+,50+,51-,52+,61+/m0/s1.

What are the key properties of [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate?

[4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 1464.64 g/mol, XLogP of -7.56, 35 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 4-[2-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 10654092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).