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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid

C72H108N18O14S — CID 163964354

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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid (PubChem CID 163964354) has the molecular formula C72H108N18O14S and a molecular weight of 1481.83 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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid
• PubChem CID: 163964354
• Molecular Formula: C72H108N18O14S
• Molecular Weight: 1481.83 g/mol
• Exact Mass: 1480.80
• 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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid
• SMILES: CCN1CC(CCC(=O)NCC(=O)Nc2ccc(C(=O)NC(CCC(N)=O)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc3cnc[nH]3)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O)C(C)C)cc2)(N(CC)CC)CN(CC(=O)O)C2CCCCC21
• InChI: InChI=1S/C72H108N18O14S/c1-10-88-39-72(90(11-2)12-3,40-89(38-62(95)96)57-20-16-15-19-56(57)88)29-27-59(92)77-36-60(93)81-47-23-21-45(22-24-47)66(99)84-52(25-26-58(73)91)67(100)86-54(32-46-34-76-50-18-14-13-17-49(46)50)68(101)80-44(8)65(98)87-63(43(6)7)71(104)78-37-61(94)82-55(33-48-35-75-41-79-48)70(103)85-53(31-42(4)5)69(102)83-51(64(74)97)28-30-105-9/h13-14,17-18,21-24,34-35,41-44,51-57,63,76H,10-12,15-16,19-20,25-33,36-40H2,1-9H3,(H2,73,91)(H2,74,97)(H,75,79)(H,77,92)(H,78,104)(H,80,101)(H,81,93)(H,82,94)(H,83,102)(H,84,99)(H,85,103)(H,86,100)(H,87,98)(H,95,96)
• InChIKey: SKIHDKQWXOJPLY-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 468.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.83
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid (CID 163964354) 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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid is CCN1CC(CCC(=O)NCC(=O)Nc2ccc(C(=O)NC(CCC(N)=O)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc3cnc[nH]3)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O)C(C)C)cc2)(N(CC)CC)CN(CC(=O)O)C2CCCCC21.

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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid?

The InChIKey is SKIHDKQWXOJPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H108N18O14S/c1-10-88-39-72(90(11-2)12-3,40-89(38-62(95)96)57-20-16-15-19-56(57)88)29-27-59(92)77-36-60(93)81-47-23-21-45(22-24-47)66(99)84-52(25-26-58(73)91)67(100)86-54(32-46-34-76-50-18-14-13-17-49(46)50)68(101)80-44(8)65(98)87-63(43(6)7)71(104)78-37-61(94)82-55(33-48-35-75-41-79-48)70(103)85-53(31-42(4)5)69(102)83-51(64(74)97)28-30-105-9/h13-14,17-18,21-24,34-35,41-44,51-57,63,76H,10-12,15-16,19-20,25-33,36-40H2,1-9H3,(H2,73,91)(H2,74,97)(H,75,79)(H,77,92)(H,78,104)(H,80,101)(H,81,93)(H,82,94)(H,83,102)(H,84,99)(H,85,103)(H,86,100)(H,87,98)(H,95,96).

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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid has a molecular weight of 1481.83 g/mol, XLogP of 0.67, 42 rotatable bonds, 15 hydrogen bond donors, and 18 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-(diethylamino)-1-ethyl-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-5-yl]acetic acid is sourced from PubChem (CID 163964354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).