2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid

C74H102N12O20S — CID 123137359

About 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid

2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 123137359) has the molecular formula C74H102N12O20S and a molecular weight of 1511.76 g/mol. Its IUPAC name is 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid
• PubChem CID: 123137359
• Molecular Formula: C74H102N12O20S
• Molecular Weight: 1511.76 g/mol
• Exact Mass: 1510.71
• IUPAC Name: 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid
• SMILES: CSCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)CC(=O)c1ccc(CC(=O)CNC(=O)CCC2(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C2)cc1)C(C)C)C(C)=O
• InChI: InChI=1S/C74H102N12O20S/c1-43(2)26-56(62(92)30-49(46(6)87)21-25-107-7)82-73(106)58(32-52-34-76-42-79-52)80-65(95)19-17-59(89)70(44(3)4)83-71(104)45(5)27-61(91)57(29-51-33-77-55-11-9-8-10-54(51)55)81-72(105)50(16-18-63(75)93)31-60(90)48-14-12-47(13-15-48)28-53(88)35-78-64(94)20-22-74(86(38-68(100)101)39-69(102)103)40-84(36-66(96)97)23-24-85(41-74)37-67(98)99/h8-15,33-34,42-45,49-50,56-58,70,77H,16-32,35-41H2,1-7H3,(H2,75,93)(H,76,79)(H,78,94)(H,80,95)(H,81,105)(H,82,106)(H,83,104)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t45-,49-,50-,56+,57+,58+,70+/m1/s1
• InChIKey: KXXYVGXMOHJWJS-UJGMFLEOSA-N
• XLogP: 2.34
• TPSA: 494.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.76
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid?

The IUPAC name of 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid (CID 123137359) is 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid.

What is the SMILES notation for 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid?

The canonical SMILES for 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid is CSCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)CC(=O)c1ccc(CC(=O)CNC(=O)CCC2(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C2)cc1)C(C)C)C(C)=O.

What is the InChIKey of 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid?

The InChIKey is KXXYVGXMOHJWJS-UJGMFLEOSA-N. The full InChI is InChI=1S/C74H102N12O20S/c1-43(2)26-56(62(92)30-49(46(6)87)21-25-107-7)82-73(106)58(32-52-34-76-42-79-52)80-65(95)19-17-59(89)70(44(3)4)83-71(104)45(5)27-61(91)57(29-51-33-77-55-11-9-8-10-54(51)55)81-72(105)50(16-18-63(75)93)31-60(90)48-14-12-47(13-15-48)28-53(88)35-78-64(94)20-22-74(86(38-68(100)101)39-69(102)103)40-84(36-66(96)97)23-24-85(41-74)37-67(98)99/h8-15,33-34,42-45,49-50,56-58,70,77H,16-32,35-41H2,1-7H3,(H2,75,93)(H,76,79)(H,78,94)(H,80,95)(H,81,105)(H,82,106)(H,83,104)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t45-,49-,50-,56+,57+,58+,70+/m1/s1.

What are the key properties of 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid?

2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 1511.76 g/mol, XLogP of 2.34, 50 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 123137359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).