N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide

About N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide

N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide (PubChem CID 155632920) has the molecular formula C27H44N9O7P and a molecular weight of 637.68 g/mol. Its IUPAC name is N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide.

Molecular Properties

Compound Name	N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide
PubChem CID	155632920
Molecular Formula	C27H44N9O7P
Molecular Weight	637.68 g/mol
Exact Mass	637.31
IUPAC Name	N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide
SMILES	CCCC(=O)NC[C@@H]1C[C@@H]2CC[C@H]3C(=O)N[C@@H](CCC/N=C(\N)NP)C(=O)NCC(=O)N[C@@H](CC(C)=O)C(=O)N[C@H]1C(=O)N23
InChI	InChI=1S/C27H44N9O7P/c1-3-5-20(38)30-12-15-11-16-7-8-19-25(42)33-17(6-4-9-29-27(28)35-44)23(40)31-13-21(39)32-18(10-14(2)37)24(41)34-22(15)26(43)36(16)19/h15-19,22H,3-13,44H2,1-2H3,(H,30,38)(H,31,40)(H,32,39)(H,33,42)(H,34,41)(H3,28,29,35)/t15-,16-,17-,18-,19-,22+/m0/s1
InChIKey	UXJUGFIANSIJMB-ZXLNZJBRSA-N
XLogP	-2.68
TPSA	233.29 Å²
H-Bond Donors	7
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide?

The IUPAC name of N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide (CID 155632920) is N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide.

What is the SMILES notation for N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide?

The canonical SMILES for N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide is CCCC(=O)NC[C@@H]1C[C@@H]2CC[C@H]3C(=O)N[C@@H](CCC/N=C(\N)NP)C(=O)NCC(=O)N[C@@H](CC(C)=O)C(=O)N[C@H]1C(=O)N23.

What is the InChIKey of N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide?

The InChIKey is UXJUGFIANSIJMB-ZXLNZJBRSA-N. The full InChI is InChI=1S/C27H44N9O7P/c1-3-5-20(38)30-12-15-11-16-7-8-19-25(42)33-17(6-4-9-29-27(28)35-44)23(40)31-13-21(39)32-18(10-14(2)37)24(41)34-22(15)26(43)36(16)19/h15-19,22H,3-13,44H2,1-2H3,(H,30,38)(H,31,40)(H,32,39)(H,33,42)(H,34,41)(H3,28,29,35)/t15-,16-,17-,18-,19-,22+/m0/s1.

What are the key properties of N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide?

N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide has a molecular weight of 637.68 g/mol, XLogP of -2.68, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide is sourced from PubChem (CID 155632920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).