2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid

C72H102N18O20S — CID 76825575

About 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid

2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid (PubChem CID 76825575) has the molecular formula C72H102N18O20S and a molecular weight of 1571.78 g/mol. Its IUPAC name is 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid
• PubChem CID: 76825575
• Molecular Formula: C72H102N18O20S
• Molecular Weight: 1571.78 g/mol
• Exact Mass: 1570.72
• IUPAC Name: 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CCC2(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)C3CCCCC3N(CC(=O)O)C2)cc1)C(C)C)C(N)=O
• InChI: InChI=1S/C72H102N18O20S/c1-39(2)25-50(69(108)83-48(64(74)103)22-24-111-6)85-70(109)52(27-45-29-75-38-79-45)82-58(94)31-78-71(110)63(40(3)4)87-65(104)41(5)80-68(107)51(26-43-28-76-47-12-8-7-11-46(43)47)86-67(106)49(19-20-55(73)91)84-66(105)42-15-17-44(18-16-42)81-57(93)30-77-56(92)21-23-72(90(34-61(99)100)35-62(101)102)36-88(32-59(95)96)53-13-9-10-14-54(53)89(37-72)33-60(97)98/h7-8,11-12,15-18,28-29,38-41,48-54,63,76H,9-10,13-14,19-27,30-37H2,1-6H3,(H2,73,91)(H2,74,103)(H,75,79)(H,77,92)(H,78,110)(H,80,107)(H,81,93)(H,82,94)(H,83,108)(H,84,105)(H,85,109)(H,86,106)(H,87,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)
• InChIKey: NDEAXYANHPKQNT-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 580.57 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.78
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid?

The IUPAC name of 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid (CID 76825575) is 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid is CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CCC2(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)C3CCCCC3N(CC(=O)O)C2)cc1)C(C)C)C(N)=O.

What is the InChIKey of 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid?

The InChIKey is NDEAXYANHPKQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H102N18O20S/c1-39(2)25-50(69(108)83-48(64(74)103)22-24-111-6)85-70(109)52(27-45-29-75-38-79-45)82-58(94)31-78-71(110)63(40(3)4)87-65(104)41(5)80-68(107)51(26-43-28-76-47-12-8-7-11-46(43)47)86-67(106)49(19-20-55(73)91)84-66(105)42-15-17-44(18-16-42)81-57(93)30-77-56(92)21-23-72(90(34-61(99)100)35-62(101)102)36-88(32-59(95)96)53-13-9-10-14-54(53)89(37-72)33-60(97)98/h7-8,11-12,15-18,28-29,38-41,48-54,63,76H,9-10,13-14,19-27,30-37H2,1-6H3,(H2,73,91)(H2,74,103)(H,75,79)(H,77,92)(H,78,110)(H,80,107)(H,81,93)(H,82,94)(H,83,108)(H,84,105)(H,85,109)(H,86,106)(H,87,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102).

What are the key properties of 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid?

2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid has a molecular weight of 1571.78 g/mol, XLogP of -2.13, 45 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-[4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-3-[bis(carboxymethyl)amino]-5-(carboxymethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetic acid is sourced from PubChem (CID 76825575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).