(2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C62H88IN19O21S4 — CID 166635082

About (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 166635082) has the molecular formula C62H88IN19O21S4 and a molecular weight of 1690.67 g/mol. Its IUPAC name is (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 166635082
• Molecular Formula: C62H88IN19O21S4
• Molecular Weight: 1690.67 g/mol
• Exact Mass: 1689.43
• IUPAC Name: (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSCS[C@@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C62H88IN19O21S4/c1-28(83)47-56(98)75-37(22-46(88)89)59(100)82-18-4-7-42(82)55(97)73-34(5-2-16-69-61(66)67)49(91)77-39-24-104-27-105-58(80-45(87)23-64)57(99)79-41(54(96)81-47)26-107-106-25-40(53(95)76-38(60(101)102)20-29-8-11-31(84)12-9-29)78-50(92)35(13-15-44(65)86)72-51(93)36(21-30-10-14-43(85)32(63)19-30)74-48(90)33(71-52(39)94)6-3-17-70-62(68)103/h8-12,14,19,28,33-42,47,58,83-85H,2-7,13,15-18,20-27,64H2,1H3,(H2,65,86)(H,71,94)(H,72,93)(H,73,97)(H,74,90)(H,75,98)(H,76,95)(H,77,91)(H,78,92)(H,79,99)(H,80,87)(H,81,96)(H,88,89)(H,101,102)(H4,66,67,69)(H3,68,70,103)/t28-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,47+,58-/m1/s1
• InChIKey: HFSGGAQSIXRBQM-LNUJUBLCSA-N
• XLogP: -6.73
• TPSA: 664.33 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.67
LogP ≤ 5	-6.73
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 166635082) is (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSCS[C@@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is HFSGGAQSIXRBQM-LNUJUBLCSA-N. The full InChI is InChI=1S/C62H88IN19O21S4/c1-28(83)47-56(98)75-37(22-46(88)89)59(100)82-18-4-7-42(82)55(97)73-34(5-2-16-69-61(66)67)49(91)77-39-24-104-27-105-58(80-45(87)23-64)57(99)79-41(54(96)81-47)26-107-106-25-40(53(95)76-38(60(101)102)20-29-8-11-31(84)12-9-29)78-50(92)35(13-15-44(65)86)72-51(93)36(21-30-10-14-43(85)32(63)19-30)74-48(90)33(71-52(39)94)6-3-17-70-62(68)103/h8-12,14,19,28,33-42,47,58,83-85H,2-7,13,15-18,20-27,64H2,1H3,(H2,65,86)(H,71,94)(H,72,93)(H,73,97)(H,74,90)(H,75,98)(H,76,95)(H,77,91)(H,78,92)(H,79,99)(H,80,87)(H,81,96)(H,88,89)(H,101,102)(H4,66,67,69)(H3,68,70,103)/t28-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,47+,58-/m1/s1.

What are the key properties of (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1690.67 g/mol, XLogP of -6.73, 23 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 166635082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).