(4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid

C75H118N22O25 — CID 100996910

About (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid (PubChem CID 100996910) has the molecular formula C75H118N22O25 and a molecular weight of 1727.90 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid
• PubChem CID: 100996910
• Molecular Formula: C75H118N22O25
• Molecular Weight: 1727.90 g/mol
• Exact Mass: 1726.86
• IUPAC Name: (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)NCCC(N)=O)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN(C(=O)[C@H](CO)NC(C)=O)C(=O)[C@H](CC(=O)O)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C75H118N22O25/c1-41-64(111)93-51(18-6-10-27-76)72(119)95-32-14-20-56(95)70(117)83-38-61(106)91-48(16-7-11-29-81-66(113)53(87-43(3)100)34-46-36-78-40-84-46)68(115)92-50(22-24-59(104)79-30-26-58(77)103)69(116)94-52(19-8-12-28-80-65(112)49(86-42(2)99)23-25-62(107)108)73(120)96-33-15-21-57(96)71(118)82-37-60(105)90-47(67(114)85-41)17-9-13-31-97(75(122)55(39-98)89-45(5)102)74(121)54(35-63(109)110)88-44(4)101/h36,40-41,47-57,98H,6-35,37-39,76H2,1-5H3,(H2,77,103)(H,78,84)(H,79,104)(H,80,112)(H,81,113)(H,82,118)(H,83,117)(H,85,114)(H,86,99)(H,87,100)(H,88,101)(H,89,102)(H,90,105)(H,91,106)(H,92,115)(H,93,111)(H,94,116)(H,107,108)(H,109,110)/t41-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
• InChIKey: SPZMRSIXQPQLGN-SPVWHFTOSA-N
• XLogP: -8.54
• TPSA: 707.12 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.90
LogP ≤ 5	-8.54
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid (CID 100996910) is (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)NCCC(N)=O)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN(C(=O)[C@H](CO)NC(C)=O)C(=O)[C@H](CC(=O)O)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid?

The InChIKey is SPZMRSIXQPQLGN-SPVWHFTOSA-N. The full InChI is InChI=1S/C75H118N22O25/c1-41-64(111)93-51(18-6-10-27-76)72(119)95-32-14-20-56(95)70(117)83-38-61(106)91-48(16-7-11-29-81-66(113)53(87-43(3)100)34-46-36-78-40-84-46)68(115)92-50(22-24-59(104)79-30-26-58(77)103)69(116)94-52(19-8-12-28-80-65(112)49(86-42(2)99)23-25-62(107)108)73(120)96-33-15-21-57(96)71(118)82-37-60(105)90-47(67(114)85-41)17-9-13-31-97(75(122)55(39-98)89-45(5)102)74(121)54(35-63(109)110)88-44(4)101/h36,40-41,47-57,98H,6-35,37-39,76H2,1-5H3,(H2,77,103)(H,78,84)(H,79,104)(H,80,112)(H,81,113)(H,82,118)(H,83,117)(H,85,114)(H,86,99)(H,87,100)(H,88,101)(H,89,102)(H,90,105)(H,91,106)(H,92,115)(H,93,111)(H,94,116)(H,107,108)(H,109,110)/t41-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid has a molecular weight of 1727.90 g/mol, XLogP of -8.54, 41 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]-[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-21-(4-aminobutyl)-6-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]butylamino]-5-oxopentanoic acid is sourced from PubChem (CID 100996910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).