(2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid

C68H95N23O20S2 — CID 154978182

About (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid

(2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid (PubChem CID 154978182) has the molecular formula C68H95N23O20S2 and a molecular weight of 1618.78 g/mol. Its IUPAC name is (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid.

Molecular Properties

• Compound Name: (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid
• PubChem CID: 154978182
• Molecular Formula: C68H95N23O20S2
• Molecular Weight: 1618.78 g/mol
• Exact Mass: 1617.66
• IUPAC Name: (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)C2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)C(CS)NC(=O)CN)Cn2cc(nn2)CCC[C@]2(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CS)NC1=O)C(=O)N[C@@]2(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C68H95N23O20S2/c1-33(92)52-61(106)82-44(25-51(96)97)62(107)91-23-7-13-48(91)60(105)80-41(11-5-21-74-65(71)72)54(99)84-47(32-113)58(103)78-40(12-6-22-75-66(73)111)53(98)81-43(24-35-28-76-39-10-3-2-9-38(35)39)55(100)79-42(18-19-49(70)94)59(104)86-67(63(108)87-68(67,64(109)110)26-34-14-16-37(93)17-15-34)20-4-8-36-29-90(89-88-36)30-45(56(101)85-52)83-57(102)46(31-112)77-50(95)27-69/h2-3,9-10,14-17,28-29,33,40-48,52,76,92-93,112-113H,4-8,11-13,18-27,30-32,69H2,1H3,(H2,70,94)(H,77,95)(H,78,103)(H,79,100)(H,80,105)(H,81,98)(H,82,106)(H,83,102)(H,84,99)(H,85,101)(H,86,104)(H,87,108)(H,96,97)(H,109,110)(H4,71,72,74)(H3,73,75,111)/t33-,40+,41+,42+,43+,44+,45+,46?,47?,48?,52+,67+,68+/m1/s1
• InChIKey: ZQQIWXSTQDSPQJ-VQKLMHRYSA-N
• XLogP: -7.90
• TPSA: 688.10 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.78
LogP ≤ 5	-7.90
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid?

The IUPAC name of (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid (CID 154978182) is (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid.

What is the SMILES notation for (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid?

The canonical SMILES for (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)C2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)C(CS)NC(=O)CN)Cn2cc(nn2)CCC[C@]2(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CS)NC1=O)C(=O)N[C@@]2(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid?

The InChIKey is ZQQIWXSTQDSPQJ-VQKLMHRYSA-N. The full InChI is InChI=1S/C68H95N23O20S2/c1-33(92)52-61(106)82-44(25-51(96)97)62(107)91-23-7-13-48(91)60(105)80-41(11-5-21-74-65(71)72)54(99)84-47(32-113)58(103)78-40(12-6-22-75-66(73)111)53(98)81-43(24-35-28-76-39-10-3-2-9-38(35)39)55(100)79-42(18-19-49(70)94)59(104)86-67(63(108)87-68(67,64(109)110)26-34-14-16-37(93)17-15-34)20-4-8-36-29-90(89-88-36)30-45(56(101)85-52)83-57(102)46(31-112)77-50(95)27-69/h2-3,9-10,14-17,28-29,33,40-48,52,76,92-93,112-113H,4-8,11-13,18-27,30-32,69H2,1H3,(H2,70,94)(H,77,95)(H,78,103)(H,79,100)(H,80,105)(H,81,98)(H,82,106)(H,83,102)(H,84,99)(H,85,101)(H,86,104)(H,87,108)(H,96,97)(H,109,110)(H4,71,72,74)(H3,73,75,111)/t33-,40+,41+,42+,43+,44+,45+,46?,47?,48?,52+,67+,68+/m1/s1.

What are the key properties of (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid?

(2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid has a molecular weight of 1618.78 g/mol, XLogP of -7.90, 25 rotatable bonds, 25 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,6S,9S,18S,24S,27S,30S,33R)-3-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-2'-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-4,4',7,10,16,19,22,25,28,31-decaoxo-21-(sulfanylmethyl)spiro[1,5,8,11,17,20,23,26,29,32,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-37(40),38-diene-33,3'-azetidine]-2'-carboxylic acid is sourced from PubChem (CID 154978182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).