tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate

C61H84N18O9 — CID 131736678

About tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 131736678) has the molecular formula C61H84N18O9 and a molecular weight of 1213.46 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 131736678
• Molecular Formula: C61H84N18O9
• Molecular Weight: 1213.46 g/mol
• Exact Mass: 1212.67
• IUPAC Name: tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C61H84N18O9/c1-61(2,3)88-60(87)70-25-11-10-21-45(51(63)80)74-53(82)46(22-12-26-68-58(64)65)75-54(83)47(23-13-27-69-59(66)67)76-55(84)48(30-36-33-72-43-19-8-5-16-39(36)43)77-56(85)50-24-14-28-79(50)57(86)49(31-37-34-73-44-20-9-6-17-40(37)44)78-52(81)41(62)29-35-32-71-42-18-7-4-15-38(35)42/h4-9,15-20,32-34,41,45-50,71-73H,10-14,21-31,62H2,1-3H3,(H2,63,80)(H,70,87)(H,74,82)(H,75,83)(H,76,84)(H,77,85)(H,78,81)(H4,64,65,68)(H4,66,67,69)/t41-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: KLRRFVIRUNBVMW-VKPVBIBMSA-N
• XLogP: 1.19
• TPSA: 449.42 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.46
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate (CID 131736678) is tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is KLRRFVIRUNBVMW-VKPVBIBMSA-N. The full InChI is InChI=1S/C61H84N18O9/c1-61(2,3)88-60(87)70-25-11-10-21-45(51(63)80)74-53(82)46(22-12-26-68-58(64)65)75-54(83)47(23-13-27-69-59(66)67)76-55(84)48(30-36-33-72-43-19-8-5-16-39(36)43)77-56(85)50-24-14-28-79(50)57(86)49(31-37-34-73-44-20-9-6-17-40(37)44)78-52(81)41(62)29-35-32-71-42-18-7-4-15-38(35)42/h4-9,15-20,32-34,41,45-50,71-73H,10-14,21-31,62H2,1-3H3,(H2,63,80)(H,70,87)(H,74,82)(H,75,83)(H,76,84)(H,77,85)(H,78,81)(H4,64,65,68)(H4,66,67,69)/t41-,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1213.46 g/mol, XLogP of 1.19, 31 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 131736678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).