(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 162079780) has the molecular formula C58H90N6O10 and a molecular weight of 1031.39 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name	(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
PubChem CID	162079780
Molecular Formula	C58H90N6O10
Molecular Weight	1031.39 g/mol
Exact Mass	1030.67
IUPAC Name	(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCCCCCC(=O)CCCN1C(=O)C=CC1=O)C(C)C
InChI	InChI=1S/C58H90N6O10/c1-12-39(6)55(50(73-10)35-53(70)63-30-21-26-47(63)56(74-11)40(7)48(66)33-41(57(59)71)32-42-36-60-46-25-18-17-24-44(42)46)62(9)58(72)45(37(2)3)34-49(67)54(38(4)5)61(8)29-19-15-13-14-16-22-43(65)23-20-31-64-51(68)27-28-52(64)69/h17-18,24-25,27-28,36-41,45,47,50,54-56,60H,12-16,19-23,26,29-35H2,1-11H3,(H2,59,71)/t39-,40-,41?,45-,47-,50+,54-,55-,56+/m0/s1
InChIKey	ZCEKSDNSIAYFDA-VCLJRBHISA-N
XLogP	7.49
TPSA	209.79 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	35
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.39
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 162079780) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCCCCCC(=O)CCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is ZCEKSDNSIAYFDA-VCLJRBHISA-N. The full InChI is InChI=1S/C58H90N6O10/c1-12-39(6)55(50(73-10)35-53(70)63-30-21-26-47(63)56(74-11)40(7)48(66)33-41(57(59)71)32-42-36-60-46-25-18-17-24-44(42)46)62(9)58(72)45(37(2)3)34-49(67)54(38(4)5)61(8)29-19-15-13-14-16-22-43(65)23-20-31-64-51(68)27-28-52(64)69/h17-18,24-25,27-28,36-41,45,47,50,54-56,60H,12-16,19-23,26,29-35H2,1-11H3,(H2,59,71)/t39-,40-,41?,45-,47-,50+,54-,55-,56+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 162079780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).