2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid

C68H100IN23O20S2 — CID 155022268

About 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid

2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid (PubChem CID 155022268) has the molecular formula C68H100IN23O20S2 and a molecular weight of 1750.73 g/mol. Its IUPAC name is 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid
• PubChem CID: 155022268
• Molecular Formula: C68H100IN23O20S2
• Molecular Weight: 1750.73 g/mol
• Exact Mass: 1749.60
• IUPAC Name: 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CN)Cc2cn(nn2)CCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCc2ccc(O)c(I)c2)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CS)NC1=O
• InChI: InChI=1S/C68H100IN23O20S2/c1-33(93)54-65(110)86-46(28-53(98)99)66(111)92-24-3-2-10-49(92)64(109)83-40(7-4-21-76-67(73)74)58(103)87-48(32-114)63(108)80-39(8-5-22-77-68(75)112)56(101)81-42(17-13-34-14-19-50(95)38(69)25-34)59(104)82-43(18-20-51(71)96)60(105)79-41(57(102)84-44(55(72)100)26-35-11-15-37(94)16-12-35)9-6-23-91-30-36(89-90-91)27-45(61(106)88-54)85-62(107)47(31-113)78-52(97)29-70/h11-12,14-16,19,25,30,33,39-49,54,93-95,113-114H,2-10,13,17-18,20-24,26-29,31-32,70H2,1H3,(H2,71,96)(H2,72,100)(H,78,97)(H,79,105)(H,80,108)(H,81,101)(H,82,104)(H,83,109)(H,84,102)(H,85,107)(H,86,110)(H,87,103)(H,88,106)(H,98,99)(H4,73,74,76)(H3,75,77,112)/t33-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,54+/m1/s1
• InChIKey: CGQRELKJRWQQHB-VGYFXOJWSA-N
• XLogP: -7.64
• TPSA: 698.33 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.73
LogP ≤ 5	-7.64
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	26

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid (CID 155022268) is 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CN)Cc2cn(nn2)CCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCc2ccc(O)c(I)c2)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CS)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid?

The InChIKey is CGQRELKJRWQQHB-VGYFXOJWSA-N. The full InChI is InChI=1S/C68H100IN23O20S2/c1-33(93)54-65(110)86-46(28-53(98)99)66(111)92-24-3-2-10-49(92)64(109)83-40(7-4-21-76-67(73)74)58(103)87-48(32-114)63(108)80-39(8-5-22-77-68(75)112)56(101)81-42(17-13-34-14-19-50(95)38(69)25-34)59(104)82-43(18-20-51(71)96)60(105)79-41(57(102)84-44(55(72)100)26-35-11-15-37(94)16-12-35)9-6-23-91-30-36(89-90-91)27-45(61(106)88-54)85-62(107)47(31-113)78-52(97)29-70/h11-12,14-16,19,25,30,33,39-49,54,93-95,113-114H,2-10,13,17-18,20-24,26-29,31-32,70H2,1H3,(H2,71,96)(H2,72,100)(H,78,97)(H,79,105)(H,80,108)(H,81,101)(H,82,104)(H,83,109)(H,84,102)(H,85,107)(H,86,110)(H,87,103)(H,88,106)(H,98,99)(H4,73,74,76)(H3,75,77,112)/t33-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,54+/m1/s1.

What are the key properties of 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid?

2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid has a molecular weight of 1750.73 g/mol, XLogP of -7.64, 28 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid is sourced from PubChem (CID 155022268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).