About tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 73351772) has the molecular formula C18H35N7O5
and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate |
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| PubChem CID | 73351772 |
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| Molecular Formula | C18H35N7O5 |
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| Molecular Weight | 429.52 g/mol |
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| Exact Mass | 429.27 |
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| IUPAC Name | tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N[C@H](CCCN)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N |
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| InChI | InChI=1S/C18H35N7O5/c1-18(2,3)30-17(29)25-13(7-4-8-19)15(28)23-10-14(27)24-12(11-26)6-5-9-22-16(20)21/h11-13H,4-10,19H2,1-3H3,(H,23,28)(H,24,27)(H,25,29)(H4,20,21,22)/t12-,13+/m0/s1 |
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| InChIKey | VWNUZIAJLLXPJE-QWHCGFSZSA-N |
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| XLogP | -1.53 |
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| TPSA | 204.02 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 429.52 |
| LogP ≤ 5 | -1.53 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (CID 73351772) is tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCN)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is VWNUZIAJLLXPJE-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H35N7O5/c1-18(2,3)30-17(29)25-13(7-4-8-19)15(28)23-10-14(27)24-12(11-26)6-5-9-22-16(20)21/h11-13H,4-10,19H2,1-3H3,(H,23,28)(H,24,27)(H,25,29)(H4,20,21,22)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 429.52 g/mol, XLogP of -1.53, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 73351772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).