[4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate

C75H126N12O14S2 — CID 132583177

About [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate

[4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate (PubChem CID 132583177) has the molecular formula C75H126N12O14S2 and a molecular weight of 1484.04 g/mol. Its IUPAC name is [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate.

Molecular Properties

• Compound Name: [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate
• PubChem CID: 132583177
• Molecular Formula: C75H126N12O14S2
• Molecular Weight: 1484.04 g/mol
• Exact Mass: 1482.90
• IUPAC Name: [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC(=O)CCCCCCCCCCCCCCC)cc2)NC1=O
• InChI: InChI=1S/C75H126N12O14S2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-36-65(91)80-59-49-102-103-50-60(75(100)87-44-34-35-61(87)73(98)84-56(45-51(4)5)68(93)79-48-64(78)90)85-70(95)58(47-63(77)89)83-69(94)55(42-43-62(76)88)81-74(99)67(52(6)9-3)86-71(96)57(82-72(59)97)46-53-38-40-54(41-39-53)101-66(92)37-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h38-41,51-52,55-61,67H,7-37,42-50H2,1-6H3,(H2,76,88)(H2,77,89)(H2,78,90)(H,79,93)(H,80,91)(H,81,99)(H,82,97)(H,83,94)(H,84,98)(H,85,95)(H,86,96)/t52-,55-,56-,57-,58-,59-,60-,61-,67-/m0/s1
• InChIKey: SEKXRJKQJZKAIR-KHNPLWDGSA-N
• XLogP: 7.71
• TPSA: 408.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 47
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1484.04
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate?

The IUPAC name of [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate (CID 132583177) is [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate.

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

The canonical SMILES for [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC(=O)CCCCCCCCCCCCCCC)cc2)NC1=O.

What is the InChIKey of [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate?

The InChIKey is SEKXRJKQJZKAIR-KHNPLWDGSA-N. The full InChI is InChI=1S/C75H126N12O14S2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-36-65(91)80-59-49-102-103-50-60(75(100)87-44-34-35-61(87)73(98)84-56(45-51(4)5)68(93)79-48-64(78)90)85-70(95)58(47-63(77)89)83-69(94)55(42-43-62(76)88)81-74(99)67(52(6)9-3)86-71(96)57(82-72(59)97)46-53-38-40-54(41-39-53)101-66(92)37-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h38-41,51-52,55-61,67H,7-37,42-50H2,1-6H3,(H2,76,88)(H2,77,89)(H2,78,90)(H,79,93)(H,80,91)(H,81,99)(H,82,97)(H,83,94)(H,84,98)(H,85,95)(H,86,96)/t52-,55-,56-,57-,58-,59-,60-,61-,67-/m0/s1.

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

[4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate has a molecular weight of 1484.04 g/mol, XLogP of 7.71, 47 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecanoate is sourced from PubChem (CID 132583177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).