(2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid

C81H114N16O21S2 — CID 161473814

About (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid

(2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid (PubChem CID 161473814) has the molecular formula C81H114N16O21S2 and a molecular weight of 1712.03 g/mol. Its IUPAC name is (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid
• PubChem CID: 161473814
• Molecular Formula: C81H114N16O21S2
• Molecular Weight: 1712.03 g/mol
• Exact Mass: 1710.78
• IUPAC Name: (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid
• SMILES: CCCCCC(=O)CCC(=O)N[C@@H](CS)C(=O)C[C@H]1Cn2cc(nn2)CCC[C@@H](C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)CC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C81H114N16O21S2/c1-3-4-5-15-55(99)25-27-71(108)89-61(43-119)67(104)38-53-41-96-42-54(94-95-96)14-8-18-59(64(101)37-51(79(116)117)31-46-20-23-56(100)24-21-46)90-76(113)49(22-26-70(82)107)34-65(102)60(32-52-40-88-58-17-7-6-16-57(52)58)91-74(111)47(13-10-29-87-81(85)118)33-66(103)62(44-120)92-75(112)48(12-9-28-86-80(83)84)35-68(105)63-19-11-30-97(63)78(115)50(39-72(109)110)36-69(106)73(45(2)98)93-77(53)114/h6-7,16-17,20-21,23-24,40,42,45,47-51,53,59-63,73,88,98,100,119-120H,3-5,8-15,18-19,22,25-39,41,43-44H2,1-2H3,(H2,82,107)(H,89,108)(H,90,113)(H,91,111)(H,92,112)(H,93,114)(H,109,110)(H,116,117)(H4,83,84,86)(H3,85,87,118)/t45-,47-,48-,49-,50+,51-,53+,59+,60+,61+,62+,63+,73+/m1/s1
• InChIKey: WDLDKTDKXKDYTO-ZKXLFGQMSA-N
• XLogP: 1.65
• TPSA: 609.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.03
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	17
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 (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid?

The IUPAC name of (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid (CID 161473814) is (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid is CCCCCC(=O)CCC(=O)N[C@@H](CS)C(=O)C[C@H]1Cn2cc(nn2)CCC[C@@H](C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)CC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid?

The InChIKey is WDLDKTDKXKDYTO-ZKXLFGQMSA-N. The full InChI is InChI=1S/C81H114N16O21S2/c1-3-4-5-15-55(99)25-27-71(108)89-61(43-119)67(104)38-53-41-96-42-54(94-95-96)14-8-18-59(64(101)37-51(79(116)117)31-46-20-23-56(100)24-21-46)90-76(113)49(22-26-70(82)107)34-65(102)60(32-52-40-88-58-17-7-6-16-57(52)58)91-74(111)47(13-10-29-87-81(85)118)33-66(103)62(44-120)92-75(112)48(12-9-28-86-80(83)84)35-68(105)63-19-11-30-97(63)78(115)50(39-72(109)110)36-69(106)73(45(2)98)93-77(53)114/h6-7,16-17,20-21,23-24,40,42,45,47-51,53,59-63,73,88,98,100,119-120H,3-5,8-15,18-19,22,25-39,41,43-44H2,1-2H3,(H2,82,107)(H,89,108)(H,90,113)(H,91,111)(H,92,112)(H,93,114)(H,109,110)(H,116,117)(H4,83,84,86)(H3,85,87,118)/t45-,47-,48-,49-,50+,51-,53+,59+,60+,61+,62+,63+,73+/m1/s1.

What are the key properties of (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid?

(2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 1712.03 g/mol, XLogP of 1.65, 35 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3S,6S,9S,15S,18R,21R,24R,27S,30R,33S)-30-(3-amino-3-oxopropyl)-24-[3-(carbamoylamino)propyl]-9-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-3-[(3R)-2-oxo-3-(4-oxononanoylamino)-4-sulfanylbutyl]-21-(sulfanylmethyl)-1,5,11,20,26,32,38,39-octazatricyclo[35.2.1.011,15]tetraconta-37(40),38-dien-33-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 161473814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).