(4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid

C62H96N12O13S — CID 162349942

About (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid

(4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid (PubChem CID 162349942) has the molecular formula C62H96N12O13S and a molecular weight of 1249.59 g/mol. Its IUPAC name is (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid
• PubChem CID: 162349942
• Molecular Formula: C62H96N12O13S
• Molecular Weight: 1249.59 g/mol
• Exact Mass: 1248.69
• IUPAC Name: (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCCON(C(=O)[C@H](C(=O)N[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(NC(=O)[C@@H](Cc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C62H96N12O13S/c1-12-14-17-31-86-74(57(79)50(39(7)13-2)54(77)72-49-20-15-16-30-73(49)11)46(37(3)4)33-47(87-60(83)65-10)56-71-48(36-88-56)70-52(75)42(34-62(8,9)58(80)81)32-40-21-25-44(26-22-40)68-61(84)85-35-41-23-27-43(28-24-41)67-53(76)45(19-18-29-66-59(64)82)69-55(78)51(63)38(5)6/h21-28,36-39,42,45-47,49-51H,12-20,29-35,63H2,1-11H3,(H,65,83)(H,67,76)(H,68,84)(H,69,78)(H,70,75)(H,72,77)(H,80,81)(H3,64,66,82)/t39-,42-,45-,46+,47+,49+,50-,51-/m0/s1
• InChIKey: SDVPOYJGONEBQM-RGFLRUAVSA-N
• XLogP: 8.03
• TPSA: 357.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1249.59
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid (CID 162349942) is (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid is CCCCCON(C(=O)[C@H](C(=O)N[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(NC(=O)[C@@H](Cc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid?

The InChIKey is SDVPOYJGONEBQM-RGFLRUAVSA-N. The full InChI is InChI=1S/C62H96N12O13S/c1-12-14-17-31-86-74(57(79)50(39(7)13-2)54(77)72-49-20-15-16-30-73(49)11)46(37(3)4)33-47(87-60(83)65-10)56-71-48(36-88-56)70-52(75)42(34-62(8,9)58(80)81)32-40-21-25-44(26-22-40)68-61(84)85-35-41-23-27-43(28-24-41)67-53(76)45(19-18-29-66-59(64)82)69-55(78)51(63)38(5)6/h21-28,36-39,42,45-47,49-51H,12-20,29-35,63H2,1-11H3,(H,65,83)(H,67,76)(H,68,84)(H,69,78)(H,70,75)(H,72,77)(H,80,81)(H3,64,66,82)/t39-,42-,45-,46+,47+,49+,50-,51-/m0/s1.

What are the key properties of (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid has a molecular weight of 1249.59 g/mol, XLogP of 8.03, 35 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl]-2,2-dimethyl-5-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162349942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).