propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate

C37H62N10O12 — CID 118474412

About propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate

propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate (PubChem CID 118474412) has the molecular formula C37H62N10O12 and a molecular weight of 838.96 g/mol. Its IUPAC name is propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate.

Molecular Properties

• Compound Name: propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate
• PubChem CID: 118474412
• Molecular Formula: C37H62N10O12
• Molecular Weight: 838.96 g/mol
• Exact Mass: 838.45
• IUPAC Name: propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate
• SMILES: CCCOC(=O)NNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)NC(C)C(=O)NCC(=O)C(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)CC
• InChI: InChI=1S/C37H62N10O12/c1-8-15-59-37(58)46-41-19-30(52)47-14-10-11-26(47)35(56)44-25(16-20(3)4)34(55)40-18-29(51)45-31(21(5)9-2)36(57)42-22(6)33(54)39-17-27(49)32(53)24(43-23(7)48)12-13-28(38)50/h20-22,24-26,31,41H,8-19H2,1-7H3,(H2,38,50)(H,39,54)(H,40,55)(H,42,57)(H,43,48)(H,44,56)(H,45,51)(H,46,58)/t21-,22?,24-,25-,26-,31-/m0/s1
• InChIKey: IQZVADBHLFQNNU-JVNYRFNKSA-N
• XLogP: -2.67
• TPSA: 322.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.96
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate?

The IUPAC name of propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate (CID 118474412) is propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate.

What is the SMILES notation for propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate?

The canonical SMILES for propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate is CCCOC(=O)NNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)NC(C)C(=O)NCC(=O)C(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)CC.

What is the InChIKey of propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate?

The InChIKey is IQZVADBHLFQNNU-JVNYRFNKSA-N. The full InChI is InChI=1S/C37H62N10O12/c1-8-15-59-37(58)46-41-19-30(52)47-14-10-11-26(47)35(56)44-25(16-20(3)4)34(55)40-18-29(51)45-31(21(5)9-2)36(57)42-22(6)33(54)39-17-27(49)32(53)24(43-23(7)48)12-13-28(38)50/h20-22,24-26,31,41H,8-19H2,1-7H3,(H2,38,50)(H,39,54)(H,40,55)(H,42,57)(H,43,48)(H,44,56)(H,45,51)(H,46,58)/t21-,22?,24-,25-,26-,31-/m0/s1.

What are the key properties of propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate?

propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate has a molecular weight of 838.96 g/mol, XLogP of -2.67, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate is sourced from PubChem (CID 118474412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).