(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C63H106N10O11 — CID 163496996

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 163496996) has the molecular formula C63H106N10O11 and a molecular weight of 1179.60 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 163496996
• Molecular Formula: C63H106N10O11
• Molecular Weight: 1179.60 g/mol
• Exact Mass: 1178.80
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)NNC(=O)CCCCCN1C(=O)C(C(C)(CC)CC)CC1O)C(C)C
• InChI: InChI=1S/C63H106N10O11/c1-15-41(8)56(49(83-13)37-53(77)72-34-26-29-48(72)57(84-14)42(9)59(79)66-47(58(64)78)35-43-38-65-46-28-23-22-27-44(43)46)71(12)62(82)54(39(4)5)67-60(80)55(40(6)7)70(11)32-24-18-20-30-50(74)68-69-51(75)31-21-19-25-33-73-52(76)36-45(61(73)81)63(10,16-2)17-3/h22-23,27-28,38-42,45,47-49,52,54-57,65,76H,15-21,24-26,29-37H2,1-14H3,(H2,64,78)(H,66,79)(H,67,80)(H,68,74)(H,69,75)/t41-,42+,45?,47-,48-,49+,52?,54-,55-,56-,57+/m0/s1
• InChIKey: CROJYLSHEMJYRL-QBNOXQKOSA-N
• XLogP: 5.96
• TPSA: 278.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 163496996) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)NNC(=O)CCCCCN1C(=O)C(C(C)(CC)CC)CC1O)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is CROJYLSHEMJYRL-QBNOXQKOSA-N. The full InChI is InChI=1S/C63H106N10O11/c1-15-41(8)56(49(83-13)37-53(77)72-34-26-29-48(72)57(84-14)42(9)59(79)66-47(58(64)78)35-43-38-65-46-28-23-22-27-44(43)46)71(12)62(82)54(39(4)5)67-60(80)55(40(6)7)70(11)32-24-18-20-30-50(74)68-69-51(75)31-21-19-25-33-73-52(76)36-45(61(73)81)63(10,16-2)17-3/h22-23,27-28,38-42,45,47-49,52,54-57,65,76H,15-21,24-26,29-37H2,1-14H3,(H2,64,78)(H,66,79)(H,67,80)(H,68,74)(H,69,75)/t41-,42+,45?,47-,48-,49+,52?,54-,55-,56-,57+/m0/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 1179.60 g/mol, XLogP of 5.96, 36 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[[6-[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 163496996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).