5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

C70H104N12O21S — CID 160935219

About 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (PubChem CID 160935219) has the molecular formula C70H104N12O21S and a molecular weight of 1481.73 g/mol. Its IUPAC name is 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
• PubChem CID: 160935219
• Molecular Formula: C70H104N12O21S
• Molecular Weight: 1481.73 g/mol
• Exact Mass: 1480.72
• IUPAC Name: 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](CC(=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)C1OC(CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(O)C(O)C1O)C(C)C)CC(C)C)C(C)=O
• InChI: InChI=1S/C70H104N12O21S/c1-38(2)26-43(69(100)77-47(41(6)83)18-25-104-7)30-54(86)50(31-45-33-72-37-75-45)76-59(90)17-14-52(84)62(39(3)4)79-67(98)40(5)27-53(85)49(28-44-32-73-48-11-9-8-10-46(44)48)78-68(99)42(12-15-57(71)88)29-55(87)66-65(97)64(96)63(95)56(103-66)34-74-58(89)16-13-51(70(101)102)82-23-21-80(35-60(91)92)19-20-81(22-24-82)36-61(93)94/h8-11,32-33,37-40,42-43,47,49-51,56,62-66,73,95-97H,12-31,34-36H2,1-7H3,(H2,71,88)(H,72,75)(H,74,89)(H,76,90)(H,77,100)(H,78,99)(H,79,98)(H,91,92)(H,93,94)(H,101,102)/t40-,42-,43-,47+,49+,50+,51?,56?,62+,63?,64?,65?,66?/m1/s1
• InChIKey: UKLQVVGRCOHAEZ-VNIVVXIRSA-N
• XLogP: -0.69
• TPSA: 509.95 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.73
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (CID 160935219) is 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@@H](CC(=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)C1OC(CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(O)C(O)C1O)C(C)C)CC(C)C)C(C)=O.

What is the InChIKey of 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The InChIKey is UKLQVVGRCOHAEZ-VNIVVXIRSA-N. The full InChI is InChI=1S/C70H104N12O21S/c1-38(2)26-43(69(100)77-47(41(6)83)18-25-104-7)30-54(86)50(31-45-33-72-37-75-45)76-59(90)17-14-52(84)62(39(3)4)79-67(98)40(5)27-53(85)49(28-44-32-73-48-11-9-8-10-46(44)48)78-68(99)42(12-15-57(71)88)29-55(87)66-65(97)64(96)63(95)56(103-66)34-74-58(89)16-13-51(70(101)102)82-23-21-80(35-60(91)92)19-20-81(22-24-82)36-61(93)94/h8-11,32-33,37-40,42-43,47,49-51,56,62-66,73,95-97H,12-31,34-36H2,1-7H3,(H2,71,88)(H,72,75)(H,74,89)(H,76,90)(H,77,100)(H,78,99)(H,79,98)(H,91,92)(H,93,94)(H,101,102)/t40-,42-,43-,47+,49+,50+,51?,56?,62+,63?,64?,65?,66?/m1/s1.

What are the key properties of 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid has a molecular weight of 1481.73 g/mol, XLogP of -0.69, 45 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-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]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 160935219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).